PDB Entry (2y63)
PDB ID: 2y63 Resolution: 1.97 Å Exp. Method: X-RAY DIFFRACTION
PMID: 21633986 DOI: 10.1002/PRO.667
Protein
Protein Name: Triosephosphate isomerase
Uniprot ID/ACC: P48499 (TPIS_LEIME) Organism: Leishmania mexicana
Gene Symbol: - Gene ID: -
Protein Class: ISOMERASE
Ligand
Ligand Name:   BHAP
Canonical SMILES:   OP(O)(=O)OCC(=O)CBr
Standard InChI:   InChI=1S/C3H6BrO5P/c4-1-3(5)2-9-10(6,7)8/h1-2H2,(H2,6,7,8)
HET Code:   BBR PubChem:   152675
DrugBank:   - ChEMBL:   CHEMBL1231238
Molecular Formula:   C3H6BrO5P Mol. Weight:   231.91362 logP:   0.0597
HBD:   2 HBA:   3
#Rotatable Bonds:   4 TPSA:   83.83
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Nucleophilic Acyl Substitution GLU 167 A 12.03 5.33 Halomethyl Carbonyl
Binding Affinity
-